N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide

C15H23N3O3 — CID 103109430

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCc1c(CNC(=O)CCCNC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-11(2)16-9-5-8-15(19)17-10-13-6-4-7-14(12(13)3)18(20)21/h4,6-7,11,16H,5,8-10H2,1-3H3,(H,17,19)
InChIKeyVQQMURGSGMANPC-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.30
Rot. Bonds8

About N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide

N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide (PubChem CID 103109430) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide
PubChem CID103109430
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCc1c(CNC(=O)CCCNC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-11(2)16-9-5-8-15(19)17-10-13-6-4-7-14(12(13)3)18(20)21/h4,6-7,11,16H,5,8-10H2,1-3H3,(H,17,19)
InChIKeyVQQMURGSGMANPC-UHFFFAOYSA-N
XLogP2.30
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide
CID 103113657
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-[(2-fluorophenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 60851811
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
2-(2-methoxyethylamino)-N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103109333
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
CID 103109428

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide (CID 103109430) is N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide is Cc1c(CNC(=O)CCCNC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide?
The InChIKey is VQQMURGSGMANPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(2)16-9-5-8-15(19)17-10-13-6-4-7-14(12(13)3)18(20)21/h4,6-7,11,16H,5,8-10H2,1-3H3,(H,17,19).
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide?
N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide has a molecular weight of 293.37 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 103109430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).